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A study of the Be2 potential curve using the full (CCSDT) coupled-cluster method: The importance of T4 clusters
Názov A study of the Be2 potential curve using the full (CCSDT) coupled-cluster method: The importance of T4 clusters Autor Sosa C. Spoluautori Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Bartlett Rodney J. Zdroj.dok. Journal of Chemical Physics. Vol. 88, no. 9 (1988), p. 5974-5976 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy FANG, T. - LI, S.H. Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: The formulation and test applications for single bond breaking. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 28 2007, vol. 127, no. 20. CHAUDHURI, R.K. - FREED, K.F. Geometry optimization using improved virtual orbitals: A complete active space numerical gradient approach. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, MAR 21 2007, vol. 126, no. 11. PALDUS, J. - LI, X.Z. Correction for triples in reduced multireference coupled-cluster approaches. In COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS. ISSN 0010-0765, 2007, vol. 72, no. 1, p. 100-120. GRABOWSKI, I. Comparison of second-order orbital-dependent DFT correlation functionals. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, OCT 2008, vol. 108, no. 12, p. 2076-2087. AMARO-ESTRADA, J. I. - SCEMAMA, A. - CAFFAREL, M. - RAMIREZ-SOLIS, A. On the stability of Be-3: A benchmark complete active space self-consistent field plus averaged quadratic coupled cluster study. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol.135, no.10. FANG, Tao - SHEN, Jun - LI, Shuhua - CARSKY, P - PALDUS, J - PITTNER, J. BLOCK CORRELATED COUPLED CLUSTER THEORY WITH A COMPLETE ACTIVE-SPACE SELF-CONSISTENT-FIELD REFERENCE FUNCTION: THE GENERAL FORMALISM AND APPLICATIONS. In RECENT PROGRESS IN COUPLED CLUSTER METHODS: THEORY AND APPLICATIONS, 2010, vol.11, no., 145. MAHAPATRA, Uttam Sinha - CHATTOPADHYAY, Sudip. Application of the uncoupled state-specific multireference coupled cluster method to a weakly bonded system: exploring the ground state Be-2. In JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2011, vol.44, no.10. ASCIK, Peter N. - WILKE, Jeremiah J. - SIMMONETT, Andrew C. - YAMAGUCHI, Yukio - SCHAEFER, Henry F. The Beryllium tetramer: Profiling an elusive molecule. In JOURNAL OF CHEMICAL PHYSICS, 2011, vol.134, no.7. KOPUT, Jacek. The ground-state potential energy function of a beryllium dimer determined using the single-reference coupled-cluster approach. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, vol.13, no.45, 20311. MAHAPATRA, Uttam Sinha - CHATTOPADHYAY, Sudip. Single reference coupled cluster calculations for weakly bound alkaline-earth metal dimers in the ground state: a useful perturbative scheme for an iterative triples correction. In MOLECULAR PHYSICS. ISSN 0026-8976, 2012, vol. 110, no. 2, pp. 75. MAHAPATRA, Uttam Sinha - CHATTOPADHYAY, Sudip. Diagnosis of the performance of the state-specific multireference coupled-cluster method with different truncation schemes. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2012, vol. 33, no. 14, pp. 1285. ASCIK, Peter N. - RUGANGO, Rene - SIMMONETT, Andrew C. - COMPAAN, Katherine R. - SCHAEFER, Henry F. The Beryllium Pentamer: Trailing an Uneven Sequence of Dissociation Energies. In CHEMPHYSCHEM. ISSN 1439-4235, 2012, vol. 13, no. 5, pp. 1255. RAMIREZ-SOLIS, Alejandro - NOVARO, Octavio. Nonadditive effects on the stability of Be3: A benchmark CASSCF plus averaged quadratic coupled cluster study of the equilateral and linear symmetrical configurations. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, 2012, vol. 112, no. 17, pp. 2952. MULLINAX, J. Wayne - SOKOLOV, Alexander Yu. - SCHAEFER, Henry F. Can Density Cumulant Functional Theory Describe Static Correlation Effects? In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 6, pp. 2487. GARZA, Alejandro J. - BULIK, IreneuszW. - ALENCAR, Ana G. Sousa - SUN, Jianwei - PERDEW, John P. - SCUSERIA, Gustavo E. Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions. In MOLECULAR PHYSICS. ISSN 0026-8976, 2016, vol. 114, no. 7-8, pp. 997. HESSELMANN, Andreas. Intermolecular Interaction Energies from Kohn-Sham Random Phase Approximation Correlation Methods. In NON-COVALENT INTERACTIONS IN QUANTUM CHEMISTRY AND PHYSICS: THEORY AND APPLICATIONS, 2017, vol., no., pp. 65-136. URBAN, Miroslav - BLASKO, Martin - CERNUSAK, Ivan - NEOGRADY, Pavel - PITONAK, Michal. Chemical Bond and Intermolecular Interactions. In CHEMICKE LISTY. ISSN 0009-2770, 2018, vol. 112, no. 10, pp. 683-692. REINHARDT, Peter - TOULOUSE, Julien - SAVIN, Andreas. Range-separated density-functional theory applied to the beryllium dimer and trimer. In THEORETICAL CHEMISTRY ACCOUNTS. ISSN 1432-881X, 2018, vol. 137, no. 12, pp. LABANC, Daniel - SULKA, Martin - PITONAK, Michal - CERNUSAK, Ivan - URBAN, Miroslav - NEOGRADY, Pavel. Benchmark CCSD(T) and DFT study of binding energies in Be7-12: in search of reliable DFT functional for beryllium clusters. In MOLECULAR PHYSICS. ISSN 0026-8976, 2018, vol. 116, no. 10, pp. 1259-1274. MAGOULAS, Ilias - BAUMAN, Nicholas P. - SHEN, Jun - PIECUCH, Piotr. Application of the CC(P;Q) Hierarchy of CoupledCluster Methods to the Beryllium Dimer. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2018, vol. 122, no. 5, pp. 1350-1368. MISIEWICZ, J.P. - TURNEY, J.M. - SCHAEFER, H.F. Cumulants as the variables of density cumulant theory: A path to Hermitian triples. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, DEC 28 2021, vol. 155, no. 24. Dostupné na: https://doi.org/10.1063/5.0076888. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 1988 Registrované v WOS Registrované v SCOPUS 
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